4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide

C20H16Cl2F3N3O3 — CID 87403656

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide
SMILESCO/N=C/c1c(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc(C(N)=O)c1C
InChIInChI=1S/C20H16Cl2F3N3O3/c1-10-14(18(26)29)3-4-15(16(10)9-27-30-2)17-8-19(31-28-17,20(23,24)25)11-5-12(21)7-13(22)6-11/h3-7,9H,8H2,1-2H3,(H2,26,29)/b27-9+
InChIKeyICFFTXKJVNWQHV-OXUBWTJQSA-N
MW474.27 g/mol
LogP4.96
Rot. Bonds5

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide (PubChem CID 87403656) has the molecular formula C20H16Cl2F3N3O3 and a molecular weight of 474.27 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide
PubChem CID87403656
Molecular FormulaC20H16Cl2F3N3O3
Molecular Weight474.27 g/mol
Exact Mass473.05
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide
SMILESCO/N=C/c1c(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc(C(N)=O)c1C
InChIInChI=1S/C20H16Cl2F3N3O3/c1-10-14(18(26)29)3-4-15(16(10)9-27-30-2)17-8-19(31-28-17,20(23,24)25)11-5-12(21)7-13(22)6-11/h3-7,9H,8H2,1-2H3,(H2,26,29)/b27-9+
InChIKeyICFFTXKJVNWQHV-OXUBWTJQSA-N
XLogP4.96
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide (CID 87403656) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide is CO/N=C/c1c(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc(C(N)=O)c1C.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide?
The InChIKey is ICFFTXKJVNWQHV-OXUBWTJQSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O3/c1-10-14(18(26)29)3-4-15(16(10)9-27-30-2)17-8-19(31-28-17,20(23,24)25)11-5-12(21)7-13(22)6-11/h3-7,9H,8H2,1-2H3,(H2,26,29)/b27-9+.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide has a molecular weight of 474.27 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide is sourced from PubChem (CID 87403656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).